(E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione

C33H39NO7 — CID 177399996

IUPAC(E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione
SMILESO=C(/C=C(\CC(=O)c1ccccc1)c1ccc(N(CCO)CCOCCOCCOCCO)cc1)c1ccccc1
InChIInChI=1S/C33H39NO7/c35-17-15-34(16-19-39-21-23-41-24-22-40-20-18-36)31-13-11-27(12-14-31)30(25-32(37)28-7-3-1-4-8-28)26-33(38)29-9-5-2-6-10-29/h1-14,25,35-36H,15-24,26H2/b30-25+
InChIKeyGSRCDIUVVAGICV-QCWLDUFUSA-N
MW561.68 g/mol
LogP4.07
Rot. Bonds20

About (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione

(E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione (PubChem CID 177399996) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione.

Molecular Properties

Compound Name(E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione
PubChem CID177399996
Molecular FormulaC33H39NO7
Molecular Weight561.68 g/mol
Exact Mass561.27
IUPAC Name(E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione
SMILESO=C(/C=C(\CC(=O)c1ccccc1)c1ccc(N(CCO)CCOCCOCCOCCO)cc1)c1ccccc1
InChIInChI=1S/C33H39NO7/c35-17-15-34(16-19-39-21-23-41-24-22-40-20-18-36)31-13-11-27(12-14-31)30(25-32(37)28-7-3-1-4-8-28)26-33(38)29-9-5-2-6-10-29/h1-14,25,35-36H,15-24,26H2/b30-25+
InChIKeyGSRCDIUVVAGICV-QCWLDUFUSA-N
XLogP4.07
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione?
The IUPAC name of (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione (CID 177399996) is (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione.
What is the SMILES notation for (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione?
The canonical SMILES for (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione is O=C(/C=C(\CC(=O)c1ccccc1)c1ccc(N(CCO)CCOCCOCCOCCO)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione?
The InChIKey is GSRCDIUVVAGICV-QCWLDUFUSA-N. The full InChI is InChI=1S/C33H39NO7/c35-17-15-34(16-19-39-21-23-41-24-22-40-20-18-36)31-13-11-27(12-14-31)30(25-32(37)28-7-3-1-4-8-28)26-33(38)29-9-5-2-6-10-29/h1-14,25,35-36H,15-24,26H2/b30-25+.
What are the key properties of (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione?
(E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione has a molecular weight of 561.68 g/mol, XLogP of 4.07, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]phenyl]-1,5-diphenylpent-2-ene-1,5-dione is sourced from PubChem (CID 177399996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).